REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1b86_1_B DATA FIRST_RESID 144 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 144 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 144 V C 0.000 175.836 176.094 -0.431 0.000 1.182 144 V CA 0.000 62.108 62.300 -0.319 0.000 1.235 144 V CB 0.000 31.703 31.823 -0.200 0.000 1.184 145 H N 1.344 120.391 119.070 -0.038 0.000 2.741 145 H HA 0.702 5.370 4.556 0.186 0.000 0.261 145 H C -0.880 174.423 175.328 -0.042 0.000 1.365 145 H CA -0.150 55.877 56.048 -0.036 0.000 1.266 145 H CB 1.287 31.032 29.762 -0.027 0.000 1.485 145 H HN 0.489 8.769 8.280 -0.000 0.000 0.529 146 L N 1.601 122.857 121.223 0.055 0.000 2.325 146 L HA 0.232 4.683 4.340 0.184 0.000 0.278 146 L C 0.908 177.786 176.870 0.013 0.000 1.023 146 L CA -0.277 54.566 54.840 0.005 0.000 0.811 146 L CB 1.714 43.737 42.059 -0.059 0.000 1.249 146 L HN 0.378 8.608 8.230 -0.000 0.000 0.431 147 T N 4.070 118.624 114.554 -0.001 0.000 2.640 147 T HA 0.101 4.562 4.350 0.184 0.000 0.316 147 T C -1.875 172.812 174.700 -0.021 0.000 1.036 147 T CA -0.235 61.859 62.100 -0.009 0.000 1.009 147 T CB 0.443 69.303 68.868 -0.014 0.000 1.017 147 T HN 0.577 8.817 8.240 -0.000 0.000 0.530 148 P HA 0.201 4.621 4.420 -0.000 0.000 0.252 148 P C 0.574 177.858 177.300 -0.027 0.000 1.218 148 P CA 0.516 63.600 63.100 -0.026 0.000 0.807 148 P CB 0.485 32.173 31.700 -0.020 0.000 1.072 149 E N 0.345 120.531 120.200 -0.025 0.000 2.400 149 E HA 0.000 4.461 4.350 0.184 0.000 0.195 149 E C 1.880 178.461 176.600 -0.033 0.000 1.012 149 E CA 0.637 57.023 56.400 -0.024 0.000 0.875 149 E CB -0.158 29.531 29.700 -0.018 0.000 0.859 149 E HN 0.289 8.649 8.360 -0.000 0.000 0.498 150 E N 0.350 120.526 120.200 -0.039 0.000 2.086 150 E HA -0.094 4.367 4.350 0.184 0.000 0.190 150 E C 1.627 178.175 176.600 -0.087 0.000 0.975 150 E CA 0.833 57.198 56.400 -0.059 0.000 0.813 150 E CB 0.090 29.757 29.700 -0.056 0.000 0.768 150 E HN 0.137 8.497 8.360 -0.000 0.000 0.457 151 K N 0.736 121.089 120.400 -0.078 0.000 2.365 151 K HA -0.038 4.393 4.320 0.184 0.000 0.199 151 K C 2.053 178.607 176.600 -0.077 0.000 1.045 151 K CA 1.342 57.569 56.287 -0.101 0.000 0.962 151 K CB 0.004 32.449 32.500 -0.093 0.000 0.759 151 K HN 0.019 8.269 8.250 -0.000 0.000 0.469 152 S N 1.150 116.820 115.700 -0.050 0.000 2.395 152 S HA 0.020 4.601 4.470 0.184 0.000 0.225 152 S C 2.335 176.926 174.600 -0.015 0.000 1.027 152 S CA 0.542 58.725 58.200 -0.028 0.000 0.965 152 S CB -0.089 63.101 63.200 -0.017 0.000 0.812 152 S HN 0.405 8.715 8.310 -0.000 0.000 0.482 153 A N 1.468 124.274 122.820 -0.024 0.000 1.898 153 A HA 0.139 4.569 4.320 0.184 0.000 0.216 153 A C 2.389 179.990 177.584 0.029 0.000 1.181 153 A CA 1.447 53.486 52.037 0.004 0.000 0.620 153 A CB -1.173 17.819 19.000 -0.014 0.000 0.819 153 A HN 0.442 8.592 8.150 -0.000 0.000 0.442 154 V N -0.593 119.264 119.914 -0.094 0.000 2.231 154 V HA -0.288 3.943 4.120 0.184 0.000 0.248 154 V C 2.757 178.879 176.094 0.046 0.000 1.054 154 V CA 2.680 64.816 62.300 -0.273 0.000 1.015 154 V CB -1.222 30.305 31.823 -0.493 0.000 0.638 154 V HN 0.599 8.789 8.190 -0.000 0.000 0.444 155 T N -0.407 114.160 114.554 0.021 0.000 2.684 155 T HA -0.205 4.256 4.350 0.184 0.000 0.267 155 T C 1.915 176.702 174.700 0.145 0.000 1.036 155 T CA 1.805 63.964 62.100 0.099 0.000 1.148 155 T CB -0.362 68.513 68.868 0.012 0.000 0.863 155 T HN 0.585 8.825 8.240 -0.000 0.000 0.436 156 A N 0.456 123.331 122.820 0.091 0.000 1.930 156 A HA 0.048 4.478 4.320 0.184 0.000 0.217 156 A C 2.185 179.808 177.584 0.066 0.000 1.175 156 A CA 1.177 53.256 52.037 0.070 0.000 0.627 156 A CB -0.676 18.346 19.000 0.038 0.000 0.815 156 A HN 0.457 8.607 8.150 -0.000 0.000 0.443 157 L N -1.089 120.187 121.223 0.089 0.000 1.988 157 L HA -0.120 4.331 4.340 0.184 0.000 0.207 157 L C 2.310 179.172 176.870 -0.013 0.000 1.071 157 L CA 1.927 56.738 54.840 -0.048 0.000 0.744 157 L CB -0.628 41.447 42.059 0.027 0.000 0.893 157 L HN 0.680 8.910 8.230 -0.000 0.000 0.433 158 W N 0.508 121.856 121.300 0.080 0.000 2.321 158 W HA -0.250 4.514 4.660 0.173 0.000 0.285 158 W C 1.836 178.404 176.519 0.080 0.000 1.213 158 W CA 1.396 58.826 57.345 0.141 0.000 1.205 158 W CB -0.381 29.202 29.460 0.205 0.000 1.134 158 W HN 0.417 8.597 8.180 -0.000 0.000 0.549 159 G N 0.547 109.405 108.800 0.096 0.000 2.422 159 G HA2 -0.276 3.794 3.960 0.184 0.000 0.218 159 G HA3 -0.276 3.794 3.960 0.184 0.000 0.218 159 G C 1.458 176.328 174.900 -0.051 0.000 1.146 159 G CA 0.774 45.894 45.100 0.033 0.000 0.769 159 G HN 0.268 8.558 8.290 -0.000 0.000 0.547 160 K N 0.278 120.638 120.400 -0.067 0.000 2.404 160 K HA 0.218 4.648 4.320 0.184 0.000 0.194 160 K C 0.599 177.173 176.600 -0.042 0.000 1.023 160 K CA -0.190 56.092 56.287 -0.009 0.000 1.094 160 K CB 0.768 33.322 32.500 0.090 0.000 0.841 160 K HN 0.321 8.571 8.250 -0.000 0.000 0.523 161 V N 0.223 119.975 119.914 -0.270 0.000 2.644 161 V HA 0.297 4.527 4.120 0.184 0.000 0.295 161 V C -0.332 175.549 176.094 -0.354 0.000 1.053 161 V CA -0.924 61.138 62.300 -0.397 0.000 0.987 161 V CB 1.438 32.824 31.823 -0.728 0.000 1.006 161 V HN 0.056 8.246 8.190 -0.000 0.000 0.472 162 N N 4.025 122.550 118.700 -0.293 0.000 2.602 162 N HA 0.208 5.059 4.740 0.184 0.000 0.238 162 N C 0.682 176.090 175.510 -0.169 0.000 1.084 162 N CA 0.005 52.953 53.050 -0.170 0.000 0.952 162 N CB 0.826 39.256 38.487 -0.094 0.000 1.244 162 N HN 0.618 8.998 8.380 -0.000 0.000 0.512 163 V N 2.428 122.254 119.914 -0.147 0.000 2.469 163 V HA -0.225 4.006 4.120 0.184 0.000 0.251 163 V C 1.387 177.469 176.094 -0.020 0.000 1.064 163 V CA 1.613 63.872 62.300 -0.068 0.000 1.066 163 V CB -0.358 31.486 31.823 0.036 0.000 0.667 163 V HN 0.528 8.718 8.190 -0.000 0.000 0.461 164 D N -0.162 120.226 120.400 -0.019 0.000 2.117 164 D HA -0.185 4.565 4.640 0.184 0.000 0.197 164 D C 2.242 178.534 176.300 -0.013 0.000 0.987 164 D CA 1.691 55.688 54.000 -0.005 0.000 0.829 164 D CB -0.076 40.721 40.800 -0.005 0.000 0.961 164 D HN 0.694 9.064 8.370 -0.000 0.000 0.460 165 E N -0.090 120.094 120.200 -0.028 0.000 2.276 165 E HA -0.028 4.433 4.350 0.184 0.000 0.193 165 E C 1.644 178.222 176.600 -0.035 0.000 0.983 165 E CA 0.253 56.637 56.400 -0.026 0.000 0.861 165 E CB 0.328 30.015 29.700 -0.021 0.000 0.817 165 E HN -0.012 8.348 8.360 -0.000 0.000 0.485 166 V N 0.660 120.534 119.914 -0.067 0.000 2.649 166 V HA -0.018 4.213 4.120 0.184 0.000 0.248 166 V C 2.258 178.324 176.094 -0.047 0.000 1.054 166 V CA 1.607 63.858 62.300 -0.082 0.000 1.073 166 V CB -0.039 31.676 31.823 -0.180 0.000 0.699 166 V HN 0.503 8.694 8.190 -0.000 0.000 0.463 167 G N 0.235 109.022 108.800 -0.022 0.000 2.402 167 G HA2 -0.130 3.941 3.960 0.184 0.000 0.216 167 G HA3 -0.130 3.941 3.960 0.184 0.000 0.216 167 G C 1.626 176.519 174.900 -0.012 0.000 1.162 167 G CA 0.865 45.961 45.100 -0.006 0.000 0.777 167 G HN 0.556 8.846 8.290 -0.000 0.000 0.539 168 G N 0.429 109.223 108.800 -0.010 0.000 2.422 168 G HA2 -0.131 3.940 3.960 0.184 0.000 0.218 168 G HA3 -0.131 3.940 3.960 0.184 0.000 0.218 168 G C 1.581 176.470 174.900 -0.018 0.000 1.146 168 G CA 1.241 46.336 45.100 -0.008 0.000 0.769 168 G HN 0.525 8.816 8.290 -0.000 0.000 0.547 169 E N 0.335 120.521 120.200 -0.023 0.000 2.112 169 E HA 0.178 4.638 4.350 0.184 0.000 0.190 169 E C 2.624 179.202 176.600 -0.038 0.000 0.979 169 E CA 1.101 57.483 56.400 -0.030 0.000 0.814 169 E CB -0.237 29.452 29.700 -0.019 0.000 0.762 169 E HN 0.288 8.648 8.360 -0.000 0.000 0.460 170 A N 0.294 123.092 122.820 -0.037 0.000 1.930 170 A HA -0.027 4.404 4.320 0.184 0.000 0.215 170 A C 2.082 179.653 177.584 -0.021 0.000 1.176 170 A CA 0.937 52.953 52.037 -0.035 0.000 0.632 170 A CB -0.556 18.414 19.000 -0.050 0.000 0.819 170 A HN 0.360 8.510 8.150 -0.000 0.000 0.445 171 L N -0.027 121.185 121.223 -0.018 0.000 2.027 171 L HA 0.040 4.491 4.340 0.184 0.000 0.206 171 L C 2.453 179.293 176.870 -0.050 0.000 1.074 171 L CA 2.205 57.034 54.840 -0.019 0.000 0.745 171 L CB -0.898 41.154 42.059 -0.011 0.000 0.898 171 L HN 0.308 8.538 8.230 -0.000 0.000 0.433 172 G N -1.007 107.764 108.800 -0.047 0.000 2.433 172 G HA2 -0.270 3.801 3.960 0.184 0.000 0.216 172 G HA3 -0.270 3.801 3.960 0.184 0.000 0.216 172 G C 1.742 176.605 174.900 -0.062 0.000 1.186 172 G CA 0.714 45.781 45.100 -0.055 0.000 0.779 172 G HN 0.337 8.627 8.290 -0.000 0.000 0.543 173 R N -0.614 119.848 120.500 -0.063 0.000 2.170 173 R HA -0.039 4.411 4.340 0.184 0.000 0.242 173 R C 2.452 178.703 176.300 -0.082 0.000 1.145 173 R CA 0.909 56.959 56.100 -0.084 0.000 0.984 173 R CB -0.363 29.887 30.300 -0.084 0.000 0.869 173 R HN 0.377 8.647 8.270 -0.000 0.000 0.455 174 L N 0.331 121.537 121.223 -0.029 0.000 2.017 174 L HA -0.158 4.292 4.340 0.184 0.000 0.208 174 L C 1.657 178.507 176.870 -0.033 0.000 1.073 174 L CA 1.656 56.515 54.840 0.032 0.000 0.745 174 L CB -0.244 41.858 42.059 0.071 0.000 0.894 174 L HN 0.077 8.307 8.230 -0.000 0.000 0.432 175 L N -1.470 119.722 121.223 -0.052 0.000 2.376 175 L HA -0.065 4.386 4.340 0.184 0.000 0.219 175 L C 2.177 178.986 176.870 -0.102 0.000 1.133 175 L CA 0.946 55.751 54.840 -0.058 0.000 0.816 175 L CB -0.784 41.240 42.059 -0.058 0.000 0.933 175 L HN 0.105 8.335 8.230 -0.000 0.000 0.449 176 V N -1.920 117.916 119.914 -0.129 0.000 2.374 176 V HA -0.087 4.143 4.120 0.184 0.000 0.241 176 V C 2.162 178.111 176.094 -0.241 0.000 1.034 176 V CA 1.017 63.229 62.300 -0.147 0.000 1.037 176 V CB -0.011 31.737 31.823 -0.125 0.000 0.682 176 V HN 0.163 8.353 8.190 -0.000 0.000 0.463 177 V N -1.360 118.334 119.914 -0.368 0.000 2.871 177 V HA -0.040 4.190 4.120 0.184 0.000 0.256 177 V C 0.554 176.050 176.094 -0.996 0.000 1.082 177 V CA 1.098 63.016 62.300 -0.638 0.000 1.105 177 V CB -0.712 30.663 31.823 -0.746 0.000 0.713 177 V HN 0.634 8.824 8.190 -0.000 0.000 0.473 178 Y N -0.167 119.860 120.300 -0.455 0.000 2.535 178 Y HA 0.395 4.907 4.550 -0.063 0.000 0.351 178 Y C -1.837 173.557 175.900 -0.844 0.000 1.050 178 Y CA -2.783 54.683 58.100 -1.058 0.000 1.168 178 Y CB 0.520 38.291 38.460 -1.149 0.000 1.116 178 Y HN 0.069 8.349 8.280 -0.000 0.000 0.654 179 P HA -0.195 4.225 4.420 -0.000 0.000 0.219 179 P C 1.186 178.476 177.300 -0.017 0.000 1.146 179 P CA 1.731 64.749 63.100 -0.136 0.000 0.808 179 P CB -0.019 31.668 31.700 -0.022 0.000 0.779 180 W N 1.050 122.401 121.300 0.084 0.000 2.392 180 W HA -0.099 4.751 4.660 0.317 0.000 0.279 180 W C 1.740 178.290 176.519 0.052 0.000 1.225 180 W CA 1.613 58.983 57.345 0.042 0.000 1.233 180 W CB -2.617 26.868 29.460 0.041 0.000 1.122 180 W HN -0.044 8.136 8.180 -0.000 0.000 0.561 181 T N -1.102 113.409 114.554 -0.072 0.000 2.977 181 T HA -0.212 4.249 4.350 0.184 0.000 0.271 181 T C 1.441 176.283 174.700 0.236 0.000 1.105 181 T CA 1.541 63.725 62.100 0.140 0.000 1.116 181 T CB -0.643 68.285 68.868 0.101 0.000 0.878 181 T HN 0.499 8.739 8.240 -0.000 0.000 0.509 182 Q N 1.083 120.961 119.800 0.129 0.000 2.500 182 Q HA -0.020 4.431 4.340 0.184 0.000 0.213 182 Q C 2.369 178.377 176.000 0.013 0.000 0.974 182 Q CA 0.681 56.588 55.803 0.173 0.000 0.918 182 Q CB -0.382 28.413 28.738 0.094 0.000 0.980 182 Q HN 0.776 9.046 8.270 -0.000 0.000 0.505 183 R N 0.043 120.438 120.500 -0.176 0.000 2.139 183 R HA -0.162 4.289 4.340 0.184 0.000 0.243 183 R C 1.039 176.992 176.300 -0.578 0.000 1.145 183 R CA 1.624 57.470 56.100 -0.424 0.000 0.976 183 R CB -0.598 29.369 30.300 -0.554 0.000 0.866 183 R HN 0.201 8.471 8.270 -0.000 0.000 0.449 184 F N -0.227 119.539 119.950 -0.307 0.000 2.743 184 F HA 0.206 4.827 4.527 0.156 0.000 0.297 184 F C 0.696 175.968 175.800 -0.881 0.000 1.131 184 F CA 0.056 57.667 58.000 -0.649 0.000 1.426 184 F CB 0.145 38.560 39.000 -0.975 0.000 1.116 184 F HN -0.122 8.178 8.300 -0.000 0.000 0.583 185 F N 0.363 120.201 119.950 -0.187 0.000 2.850 185 F HA 0.216 4.837 4.527 0.157 0.000 0.306 185 F C 1.484 177.159 175.800 -0.210 0.000 1.162 185 F CA -0.945 56.769 58.000 -0.478 0.000 1.327 185 F CB -0.931 37.643 39.000 -0.710 0.000 0.953 185 F HN 0.038 8.338 8.300 -0.000 0.000 0.507 186 E N -0.168 120.033 120.200 0.002 0.000 2.160 186 E HA -0.241 4.220 4.350 0.184 0.000 0.195 186 E C 2.043 178.722 176.600 0.131 0.000 0.991 186 E CA 1.645 58.078 56.400 0.056 0.000 0.810 186 E CB -0.380 29.327 29.700 0.011 0.000 0.742 186 E HN 0.411 8.771 8.360 -0.000 0.000 0.466 187 S N 0.024 115.833 115.700 0.182 0.000 2.603 187 S HA 0.004 4.585 4.470 0.184 0.000 0.220 187 S C 1.145 176.010 174.600 0.442 0.000 0.967 187 S CA -0.168 58.183 58.200 0.251 0.000 0.920 187 S CB -0.221 63.103 63.200 0.207 0.000 0.773 187 S HN 0.109 8.419 8.310 -0.000 0.000 0.529 188 F N 2.638 122.656 119.950 0.113 0.000 2.804 188 F HA 0.429 5.070 4.527 0.191 0.000 0.303 188 F C 1.896 177.730 175.800 0.056 0.000 1.154 188 F CA -0.518 57.536 58.000 0.089 0.000 1.401 188 F CB -0.597 38.461 39.000 0.096 0.000 1.106 188 F HN 0.486 8.786 8.300 -0.000 0.000 0.568 189 G N 0.302 109.238 108.800 0.225 0.000 2.503 189 G HA2 -0.274 3.797 3.960 0.184 0.000 0.235 189 G HA3 -0.274 3.797 3.960 0.184 0.000 0.235 189 G C -0.680 174.284 174.900 0.107 0.000 1.179 189 G CA -0.281 44.896 45.100 0.128 0.000 0.944 189 G HN 0.245 8.535 8.290 -0.000 0.000 0.580 190 D N 1.098 121.543 120.400 0.075 0.000 2.343 190 D HA 0.510 5.261 4.640 0.184 0.000 0.255 190 D C 1.088 177.423 176.300 0.057 0.000 1.187 190 D CA 0.151 54.184 54.000 0.055 0.000 0.875 190 D CB 0.224 41.045 40.800 0.035 0.000 1.136 190 D HN 0.542 8.912 8.370 -0.000 0.000 0.469 191 L N 2.920 124.173 121.223 0.050 0.000 3.439 191 L HA 0.100 4.550 4.340 0.184 0.000 0.313 191 L C 1.696 178.579 176.870 0.022 0.000 1.292 191 L CA -0.201 54.663 54.840 0.040 0.000 1.020 191 L CB 0.227 42.319 42.059 0.056 0.000 1.424 191 L HN 0.358 8.588 8.230 -0.000 0.000 0.612 192 S N -1.255 114.457 115.700 0.020 0.000 2.423 192 S HA -0.012 4.568 4.470 0.184 0.000 0.231 192 S C 0.965 175.567 174.600 0.002 0.000 1.014 192 S CA 0.944 59.151 58.200 0.012 0.000 0.965 192 S CB -0.456 62.753 63.200 0.014 0.000 0.785 192 S HN 0.451 8.761 8.310 -0.000 0.000 0.495 193 T N -1.417 113.136 114.554 -0.001 0.000 2.887 193 T HA 0.540 5.001 4.350 0.184 0.000 0.292 193 T C -2.658 172.031 174.700 -0.018 0.000 1.087 193 T CA -1.860 60.234 62.100 -0.011 0.000 1.009 193 T CB 1.478 70.339 68.868 -0.011 0.000 1.203 193 T HN -0.237 8.003 8.240 -0.000 0.000 0.518 194 P HA -0.093 4.327 4.420 -0.000 0.000 0.214 194 P C 1.016 178.298 177.300 -0.030 0.000 1.163 194 P CA 1.194 64.271 63.100 -0.038 0.000 0.883 194 P CB -0.006 31.667 31.700 -0.045 0.000 0.788 195 D N -0.575 119.811 120.400 -0.024 0.000 2.269 195 D HA -0.055 4.695 4.640 0.184 0.000 0.208 195 D C 1.784 178.077 176.300 -0.012 0.000 0.963 195 D CA 1.039 55.027 54.000 -0.020 0.000 0.864 195 D CB -0.336 40.453 40.800 -0.018 0.000 0.936 195 D HN 0.148 8.518 8.370 -0.000 0.000 0.505 196 A N 0.992 123.808 122.820 -0.007 0.000 2.014 196 A HA -0.027 4.403 4.320 0.184 0.000 0.218 196 A C 2.483 180.072 177.584 0.007 0.000 1.163 196 A CA 0.607 52.646 52.037 0.002 0.000 0.652 196 A CB -0.341 18.664 19.000 0.009 0.000 0.808 196 A HN 0.113 8.263 8.150 -0.000 0.000 0.449 197 V N -0.169 119.745 119.914 -0.000 0.000 2.331 197 V HA -0.181 4.050 4.120 0.184 0.000 0.242 197 V C 2.580 178.671 176.094 -0.006 0.000 1.034 197 V CA 1.696 63.997 62.300 0.001 0.000 1.027 197 V CB -0.560 31.253 31.823 -0.016 0.000 0.667 197 V HN 0.479 8.669 8.190 -0.000 0.000 0.457 198 M N 0.543 120.131 119.600 -0.020 0.000 2.279 198 M HA -0.044 4.547 4.480 0.184 0.000 0.264 198 M C 2.000 178.290 176.300 -0.017 0.000 1.062 198 M CA 1.913 57.199 55.300 -0.024 0.000 1.099 198 M CB -1.297 31.283 32.600 -0.033 0.000 1.394 198 M HN 0.467 8.757 8.290 -0.000 0.000 0.426 199 G N -0.170 108.622 108.800 -0.013 0.000 3.088 199 G HA2 -0.057 4.014 3.960 0.184 0.000 0.217 199 G HA3 -0.057 4.014 3.960 0.184 0.000 0.217 199 G C 0.551 175.445 174.900 -0.010 0.000 1.159 199 G CA -0.294 44.798 45.100 -0.013 0.000 0.760 199 G HN 0.374 8.664 8.290 -0.000 0.000 0.550 200 N N 1.762 120.460 118.700 -0.003 0.000 2.452 200 N HA 0.067 4.918 4.740 0.184 0.000 0.266 200 N C -1.094 174.402 175.510 -0.023 0.000 1.209 200 N CA -1.367 51.682 53.050 -0.002 0.000 0.929 200 N CB 2.000 40.504 38.487 0.028 0.000 1.063 200 N HN -0.007 8.373 8.380 -0.000 0.000 0.472 201 P HA -0.127 4.293 4.420 -0.000 0.000 0.225 201 P C 0.585 177.824 177.300 -0.101 0.000 1.148 201 P CA 1.132 64.199 63.100 -0.055 0.000 0.779 201 P CB 0.461 32.131 31.700 -0.050 0.000 0.780 202 K N -0.406 119.886 120.400 -0.180 0.000 2.186 202 K HA 0.028 4.459 4.320 0.184 0.000 0.202 202 K C 2.116 178.505 176.600 -0.351 0.000 1.052 202 K CA 0.648 56.678 56.287 -0.428 0.000 0.965 202 K CB -0.504 31.527 32.500 -0.781 0.000 0.746 202 K HN 0.087 8.337 8.250 -0.000 0.000 0.457 203 V N 2.191 122.068 119.914 -0.061 0.000 2.323 203 V HA -0.218 4.013 4.120 0.184 0.000 0.244 203 V C 2.144 178.276 176.094 0.063 0.000 1.041 203 V CA 1.669 64.037 62.300 0.115 0.000 1.025 203 V CB -0.347 31.521 31.823 0.075 0.000 0.656 203 V HN 0.289 8.479 8.190 -0.000 0.000 0.451 204 K N 0.474 120.880 120.400 0.009 0.000 2.057 204 K HA -0.133 4.298 4.320 0.184 0.000 0.207 204 K C 2.244 178.854 176.600 0.015 0.000 1.049 204 K CA 1.590 57.879 56.287 0.004 0.000 0.931 204 K CB -0.394 32.100 32.500 -0.010 0.000 0.714 204 K HN 0.473 8.723 8.250 -0.000 0.000 0.440 205 A N 0.745 123.572 122.820 0.010 0.000 1.930 205 A HA -0.161 4.270 4.320 0.184 0.000 0.215 205 A C 1.939 179.582 177.584 0.099 0.000 1.176 205 A CA 1.407 53.459 52.037 0.025 0.000 0.632 205 A CB -0.579 18.413 19.000 -0.014 0.000 0.819 205 A HN 0.316 8.466 8.150 -0.000 0.000 0.445 206 H N -0.185 118.915 119.070 0.050 0.000 2.357 206 H HA 0.011 4.670 4.556 0.171 0.000 0.301 206 H C 2.175 177.582 175.328 0.132 0.000 1.082 206 H CA 1.716 57.862 56.048 0.163 0.000 1.342 206 H CB -0.534 29.449 29.762 0.368 0.000 1.389 206 H HN 0.337 8.617 8.280 -0.000 0.000 0.511 207 G N 0.173 109.007 108.800 0.057 0.000 2.450 207 G HA2 -0.270 3.800 3.960 0.184 0.000 0.220 207 G HA3 -0.270 3.800 3.960 0.184 0.000 0.220 207 G C 1.574 176.465 174.900 -0.014 0.000 1.130 207 G CA 0.862 45.954 45.100 -0.012 0.000 0.760 207 G HN 0.392 8.682 8.290 -0.000 0.000 0.557 208 K N 0.090 120.495 120.400 0.009 0.000 2.296 208 K HA 0.085 4.516 4.320 0.184 0.000 0.200 208 K C 2.457 179.080 176.600 0.038 0.000 1.048 208 K CA 0.549 56.853 56.287 0.029 0.000 0.966 208 K CB 0.050 32.570 32.500 0.033 0.000 0.754 208 K HN 0.197 8.447 8.250 -0.000 0.000 0.466 209 K N 0.477 120.880 120.400 0.006 0.000 2.007 209 K HA -0.053 4.378 4.320 0.184 0.000 0.206 209 K C 2.085 178.699 176.600 0.023 0.000 1.047 209 K CA 1.074 57.375 56.287 0.023 0.000 0.937 209 K CB -0.263 32.255 32.500 0.030 0.000 0.718 209 K HN -0.088 8.162 8.250 -0.000 0.000 0.438 210 V N 2.218 122.087 119.914 -0.075 0.000 2.252 210 V HA -0.246 3.984 4.120 0.184 0.000 0.249 210 V C 2.226 178.398 176.094 0.129 0.000 1.056 210 V CA 1.532 63.835 62.300 0.004 0.000 1.022 210 V CB -0.366 31.403 31.823 -0.089 0.000 0.641 210 V HN 0.309 8.499 8.190 -0.000 0.000 0.445 211 L N 0.498 121.796 121.223 0.125 0.000 2.554 211 L HA 0.113 4.564 4.340 0.184 0.000 0.226 211 L C 2.261 179.324 176.870 0.322 0.000 1.137 211 L CA 1.714 56.698 54.840 0.241 0.000 0.863 211 L CB -1.296 40.871 42.059 0.180 0.000 0.985 211 L HN 0.432 8.662 8.230 -0.000 0.000 0.451 212 G N -1.206 107.725 108.800 0.219 0.000 2.453 212 G HA2 -0.056 4.014 3.960 0.184 0.000 0.215 212 G HA3 -0.056 4.014 3.960 0.184 0.000 0.215 212 G C 1.679 176.707 174.900 0.214 0.000 1.147 212 G CA 0.651 45.877 45.100 0.209 0.000 0.802 212 G HN 0.419 8.709 8.290 -0.000 0.000 0.535 213 A N 0.765 123.716 122.820 0.219 0.000 1.873 213 A HA 0.076 4.506 4.320 0.184 0.000 0.215 213 A C 2.122 179.902 177.584 0.328 0.000 1.186 213 A CA 1.480 53.660 52.037 0.238 0.000 0.616 213 A CB -0.623 18.538 19.000 0.270 0.000 0.823 213 A HN 0.356 8.506 8.150 -0.000 0.000 0.442 214 F N 0.865 120.936 119.950 0.202 0.000 2.095 214 F HA -0.173 4.472 4.527 0.197 0.000 0.298 214 F C 2.732 178.572 175.800 0.066 0.000 1.104 214 F CA 1.853 59.937 58.000 0.140 0.000 1.232 214 F CB -0.552 38.482 39.000 0.055 0.000 0.987 214 F HN 0.228 8.528 8.300 -0.000 0.000 0.475 215 S N -0.176 115.768 115.700 0.407 0.000 2.359 215 S HA -0.325 4.256 4.470 0.184 0.000 0.223 215 S C 1.915 176.560 174.600 0.074 0.000 1.039 215 S CA 1.998 60.364 58.200 0.276 0.000 1.042 215 S CB -0.861 62.616 63.200 0.461 0.000 0.915 215 S HN 0.713 9.023 8.310 -0.000 0.000 0.439 216 D N -0.235 120.215 120.400 0.083 0.000 2.149 216 D HA -0.048 4.702 4.640 0.184 0.000 0.198 216 D C 1.934 178.211 176.300 -0.039 0.000 0.990 216 D CA 1.577 55.591 54.000 0.024 0.000 0.839 216 D CB -0.879 39.927 40.800 0.010 0.000 0.948 216 D HN 0.442 8.812 8.370 -0.000 0.000 0.460 217 G N 0.102 108.833 108.800 -0.115 0.000 2.484 217 G HA2 -0.119 3.951 3.960 0.184 0.000 0.218 217 G HA3 -0.119 3.951 3.960 0.184 0.000 0.218 217 G C 1.655 176.447 174.900 -0.181 0.000 1.130 217 G CA 0.244 45.260 45.100 -0.141 0.000 0.784 217 G HN 0.346 8.636 8.290 -0.000 0.000 0.543 218 L N 0.414 121.464 121.223 -0.289 0.000 2.265 218 L HA -0.072 4.379 4.340 0.184 0.000 0.215 218 L C 3.046 179.764 176.870 -0.253 0.000 1.117 218 L CA 0.955 55.592 54.840 -0.339 0.000 0.782 218 L CB -0.268 41.512 42.059 -0.465 0.000 0.914 218 L HN 0.342 8.572 8.230 -0.000 0.000 0.441 219 A N -2.071 120.600 122.820 -0.247 0.000 2.218 219 A HA -0.038 4.392 4.320 0.184 0.000 0.209 219 A C 1.045 178.162 177.584 -0.778 0.000 1.168 219 A CA 0.392 52.171 52.037 -0.429 0.000 0.804 219 A CB -0.230 18.523 19.000 -0.412 0.000 0.834 219 A HN 0.424 8.574 8.150 -0.000 0.000 0.482 220 H N -0.196 118.781 119.070 -0.155 0.000 2.591 220 H HA 0.187 4.853 4.556 0.183 0.000 0.241 220 H C 0.389 175.631 175.328 -0.143 0.000 1.292 220 H CA -0.545 55.415 56.048 -0.147 0.000 1.022 220 H CB 0.469 30.124 29.762 -0.178 0.000 1.875 220 H HN 0.160 8.440 8.280 -0.000 0.000 0.570 221 L N 1.432 122.585 121.223 -0.116 0.000 2.351 221 L HA -0.168 4.282 4.340 0.184 0.000 0.220 221 L C 1.348 178.165 176.870 -0.088 0.000 1.127 221 L CA 1.799 56.569 54.840 -0.117 0.000 0.786 221 L CB -0.822 41.152 42.059 -0.142 0.000 0.914 221 L HN 0.530 8.760 8.230 -0.000 0.000 0.443 222 D N -3.258 117.106 120.400 -0.059 0.000 2.349 222 D HA -0.042 4.709 4.640 0.184 0.000 0.214 222 D C 0.991 177.270 176.300 -0.034 0.000 1.063 222 D CA 0.058 54.032 54.000 -0.043 0.000 0.847 222 D CB -0.262 40.523 40.800 -0.026 0.000 0.933 222 D HN 0.297 8.667 8.370 -0.000 0.000 0.513 223 N N 0.475 119.159 118.700 -0.026 0.000 2.620 223 N HA 0.108 4.959 4.740 0.184 0.000 0.277 223 N C 0.435 175.904 175.510 -0.069 0.000 1.726 223 N CA -0.055 52.966 53.050 -0.047 0.000 0.840 223 N CB 0.363 38.826 38.487 -0.039 0.000 1.379 223 N HN -0.018 8.362 8.380 -0.000 0.000 0.506 224 L N 0.509 121.702 121.223 -0.050 0.000 2.056 224 L HA -0.113 4.337 4.340 0.184 0.000 0.207 224 L C 2.368 179.255 176.870 0.028 0.000 1.078 224 L CA 1.062 55.918 54.840 0.027 0.000 0.749 224 L CB -0.247 41.840 42.059 0.047 0.000 0.901 224 L HN 0.267 8.497 8.230 -0.000 0.000 0.433 225 K N 0.341 120.687 120.400 -0.089 0.000 2.009 225 K HA -0.155 4.275 4.320 0.184 0.000 0.210 225 K C 2.165 178.690 176.600 -0.126 0.000 1.049 225 K CA 1.655 57.830 56.287 -0.186 0.000 0.929 225 K CB -0.742 31.519 32.500 -0.399 0.000 0.714 225 K HN 0.408 8.658 8.250 -0.000 0.000 0.440 226 G N 0.921 109.641 108.800 -0.133 0.000 2.418 226 G HA2 -0.253 3.817 3.960 0.184 0.000 0.217 226 G HA3 -0.253 3.817 3.960 0.184 0.000 0.217 226 G C 1.568 176.348 174.900 -0.200 0.000 1.158 226 G CA 1.385 46.404 45.100 -0.134 0.000 0.771 226 G HN 0.233 8.523 8.290 -0.000 0.000 0.545 227 T N 0.945 115.325 114.554 -0.290 0.000 2.622 227 T HA -0.099 4.361 4.350 0.184 0.000 0.266 227 T C 1.740 176.047 174.700 -0.655 0.000 1.047 227 T CA 1.143 62.912 62.100 -0.553 0.000 1.159 227 T CB -0.308 68.154 68.868 -0.677 0.000 0.863 227 T HN 0.207 8.447 8.240 -0.000 0.000 0.422 228 F N 0.857 120.729 119.950 -0.130 0.000 2.773 228 F HA 0.471 5.115 4.527 0.196 0.000 0.304 228 F C 2.029 177.795 175.800 -0.057 0.000 1.129 228 F CA -0.670 57.268 58.000 -0.105 0.000 1.378 228 F CB -0.620 38.290 39.000 -0.150 0.000 1.095 228 F HN 0.111 8.411 8.300 -0.000 0.000 0.565 229 A N 0.026 122.878 122.820 0.053 0.000 1.969 229 A HA -0.177 4.254 4.320 0.184 0.000 0.218 229 A C 2.348 179.980 177.584 0.081 0.000 1.169 229 A CA 2.188 54.272 52.037 0.078 0.000 0.635 229 A CB -1.129 17.891 19.000 0.033 0.000 0.810 229 A HN 0.387 8.537 8.150 -0.000 0.000 0.445 230 T N -2.251 112.332 114.554 0.049 0.000 3.014 230 T HA 0.113 4.573 4.350 0.184 0.000 0.263 230 T C 1.714 176.475 174.700 0.102 0.000 1.078 230 T CA 1.029 63.161 62.100 0.053 0.000 1.135 230 T CB -0.357 68.521 68.868 0.017 0.000 0.895 230 T HN 0.278 8.518 8.240 -0.000 0.000 0.480 231 L N 1.086 122.404 121.223 0.158 0.000 2.240 231 L HA 0.067 4.518 4.340 0.184 0.000 0.211 231 L C 3.099 180.161 176.870 0.320 0.000 1.106 231 L CA 0.771 55.772 54.840 0.269 0.000 0.793 231 L CB -0.552 41.708 42.059 0.334 0.000 0.927 231 L HN 0.333 8.563 8.230 -0.000 0.000 0.446 232 S N 0.285 116.123 115.700 0.229 0.000 2.344 232 S HA -0.215 4.366 4.470 0.184 0.000 0.217 232 S C 1.844 176.534 174.600 0.150 0.000 1.033 232 S CA 1.622 59.971 58.200 0.247 0.000 1.017 232 S CB -0.129 63.221 63.200 0.251 0.000 0.941 232 S HN 0.442 8.752 8.310 -0.000 0.000 0.430 233 E N 0.651 120.911 120.200 0.100 0.000 2.097 233 E HA -0.220 4.241 4.350 0.184 0.000 0.196 233 E C 2.154 178.748 176.600 -0.011 0.000 1.000 233 E CA 1.409 57.823 56.400 0.024 0.000 0.804 233 E CB -0.484 29.240 29.700 0.040 0.000 0.740 233 E HN 0.435 8.795 8.360 -0.000 0.000 0.454 234 L N 1.017 122.263 121.223 0.038 0.000 1.971 234 L HA -0.240 4.210 4.340 0.184 0.000 0.215 234 L C 2.125 178.945 176.870 -0.084 0.000 1.072 234 L CA 2.122 56.946 54.840 -0.027 0.000 0.758 234 L CB -0.506 41.536 42.059 -0.029 0.000 0.889 234 L HN 0.103 8.333 8.230 -0.000 0.000 0.433 235 H N -2.418 116.659 119.070 0.011 0.000 2.521 235 H HA -0.122 4.544 4.556 0.182 0.000 0.286 235 H C 2.183 177.443 175.328 -0.113 0.000 1.034 235 H CA 1.317 57.404 56.048 0.067 0.000 1.278 235 H CB -0.268 29.731 29.762 0.395 0.000 1.386 235 H HN 0.562 8.842 8.280 -0.000 0.000 0.567 236 C N 0.003 119.092 119.300 -0.352 0.000 2.793 236 C HA -0.056 4.515 4.460 0.184 0.000 0.285 236 C C 2.372 177.165 174.990 -0.328 0.000 1.325 236 C CA 0.701 59.243 59.018 -0.794 0.000 1.694 236 C CB -0.347 26.663 27.740 -1.217 0.000 2.151 236 C HN 0.473 8.703 8.230 -0.000 0.000 0.532 237 D N 0.256 120.505 120.400 -0.252 0.000 2.117 237 D HA -0.090 4.661 4.640 0.184 0.000 0.197 237 D C 2.284 178.447 176.300 -0.228 0.000 0.987 237 D CA 1.229 55.156 54.000 -0.122 0.000 0.829 237 D CB -0.207 40.585 40.800 -0.013 0.000 0.961 237 D HN 0.496 8.866 8.370 -0.000 0.000 0.460 238 K N -0.398 119.819 120.400 -0.305 0.000 2.367 238 K HA 0.196 4.626 4.320 0.184 0.000 0.198 238 K C 1.955 178.223 176.600 -0.554 0.000 1.132 238 K CA 0.000 56.061 56.287 -0.377 0.000 0.941 238 K CB 0.536 32.920 32.500 -0.193 0.000 1.052 238 K HN 0.130 8.380 8.250 -0.000 0.000 0.507 239 L N 0.111 121.080 121.223 -0.423 0.000 2.416 239 L HA 0.052 4.503 4.340 0.184 0.000 0.216 239 L C -0.201 176.571 176.870 -0.163 0.000 1.098 239 L CA 0.307 54.980 54.840 -0.279 0.000 0.840 239 L CB -0.203 41.712 42.059 -0.239 0.000 0.981 239 L HN 0.308 8.538 8.230 -0.000 0.000 0.462 240 H N -1.070 118.022 119.070 0.037 0.000 2.880 240 H HA -0.090 4.575 4.556 0.182 0.000 0.304 240 H C -0.297 175.128 175.328 0.163 0.000 1.259 240 H CA 0.093 56.198 56.048 0.095 0.000 1.153 240 H CB -2.243 27.581 29.762 0.103 0.000 1.395 240 H HN 0.030 8.310 8.280 -0.000 0.000 0.420 241 V N 1.523 121.524 119.914 0.144 0.000 2.408 241 V HA 0.030 4.260 4.120 0.184 0.000 0.267 241 V C 1.092 177.154 176.094 -0.054 0.000 1.047 241 V CA -0.452 61.760 62.300 -0.146 0.000 0.937 241 V CB 1.534 33.154 31.823 -0.338 0.000 0.999 241 V HN 0.295 8.485 8.190 -0.000 0.000 0.472 242 D N 8.019 128.386 120.400 -0.055 0.000 2.472 242 D HA 0.063 4.814 4.640 0.184 0.000 0.248 242 D C -1.442 174.538 176.300 -0.534 0.000 1.174 242 D CA -1.647 52.261 54.000 -0.154 0.000 0.883 242 D CB 1.678 42.477 40.800 -0.001 0.000 1.149 242 D HN 0.239 8.609 8.370 -0.000 0.000 0.488 243 P HA -0.145 4.275 4.420 -0.000 0.000 0.223 243 P C 0.899 177.850 177.300 -0.581 0.000 1.144 243 P CA 0.797 63.295 63.100 -1.003 0.000 0.783 243 P CB 0.232 31.564 31.700 -0.612 0.000 0.771 244 E N 0.214 120.203 120.200 -0.352 0.000 2.333 244 E HA -0.179 4.282 4.350 0.184 0.000 0.198 244 E C 1.540 178.042 176.600 -0.164 0.000 1.007 244 E CA 1.224 57.518 56.400 -0.177 0.000 0.845 244 E CB -1.107 28.534 29.700 -0.100 0.000 0.766 244 E HN 0.243 8.603 8.360 -0.000 0.000 0.507 245 N N -1.176 117.360 118.700 -0.273 0.000 2.166 245 N HA -0.108 4.742 4.740 0.184 0.000 0.186 245 N C 0.909 176.387 175.510 -0.053 0.000 1.019 245 N CA 1.199 54.143 53.050 -0.176 0.000 0.856 245 N CB -0.111 38.212 38.487 -0.272 0.000 0.993 245 N HN 0.147 8.527 8.380 -0.000 0.000 0.426 246 F N 0.985 120.882 119.950 -0.088 0.000 2.146 246 F HA 0.013 4.640 4.527 0.166 0.000 0.298 246 F C 2.156 177.910 175.800 -0.078 0.000 1.096 246 F CA 0.872 58.810 58.000 -0.103 0.000 1.275 246 F CB -0.646 38.261 39.000 -0.154 0.000 1.008 246 F HN -0.060 8.240 8.300 -0.000 0.000 0.480 247 R N 0.051 120.616 120.500 0.109 0.000 2.115 247 R HA -0.036 4.415 4.340 0.184 0.000 0.226 247 R C 2.243 178.538 176.300 -0.009 0.000 1.100 247 R CA 0.800 56.925 56.100 0.041 0.000 0.980 247 R CB -0.593 29.713 30.300 0.010 0.000 0.875 247 R HN 0.282 8.552 8.270 -0.000 0.000 0.445 248 L N 0.381 121.561 121.223 -0.071 0.000 1.989 248 L HA -0.213 4.238 4.340 0.184 0.000 0.211 248 L C 2.355 179.198 176.870 -0.045 0.000 1.071 248 L CA 1.066 55.799 54.840 -0.179 0.000 0.749 248 L CB -0.441 41.401 42.059 -0.362 0.000 0.890 248 L HN 0.200 8.430 8.230 -0.000 0.000 0.431 249 L N 0.102 121.336 121.223 0.020 0.000 2.093 249 L HA -0.061 4.390 4.340 0.184 0.000 0.208 249 L C 2.360 179.248 176.870 0.031 0.000 1.085 249 L CA 1.965 56.833 54.840 0.046 0.000 0.755 249 L CB -0.933 41.173 42.059 0.078 0.000 0.904 249 L HN 0.144 8.374 8.230 -0.000 0.000 0.435 250 G N -0.713 108.114 108.800 0.046 0.000 2.440 250 G HA2 -0.319 3.751 3.960 0.184 0.000 0.218 250 G HA3 -0.319 3.751 3.960 0.184 0.000 0.218 250 G C 1.442 176.378 174.900 0.060 0.000 1.154 250 G CA 0.874 46.006 45.100 0.053 0.000 0.767 250 G HN 0.438 8.728 8.290 -0.000 0.000 0.552 251 N N 0.407 119.145 118.700 0.063 0.000 2.084 251 N HA -0.107 4.744 4.740 0.184 0.000 0.190 251 N C 2.337 177.893 175.510 0.077 0.000 1.030 251 N CA 1.206 54.304 53.050 0.081 0.000 0.849 251 N CB -0.718 37.816 38.487 0.077 0.000 1.012 251 N HN 0.180 8.560 8.380 -0.000 0.000 0.423 252 V N 1.455 121.415 119.914 0.077 0.000 2.407 252 V HA -0.177 4.054 4.120 0.184 0.000 0.248 252 V C 2.368 178.463 176.094 0.002 0.000 1.055 252 V CA 1.013 63.350 62.300 0.063 0.000 1.049 252 V CB -0.509 31.366 31.823 0.086 0.000 0.662 252 V HN 0.195 8.385 8.190 -0.000 0.000 0.455 253 L N -0.088 121.123 121.223 -0.019 0.000 1.994 253 L HA -0.131 4.320 4.340 0.184 0.000 0.208 253 L C 2.386 179.212 176.870 -0.073 0.000 1.071 253 L CA 1.934 56.733 54.840 -0.069 0.000 0.745 253 L CB -0.536 41.443 42.059 -0.133 0.000 0.892 253 L HN 0.124 8.354 8.230 -0.000 0.000 0.431 254 V N -0.838 119.073 119.914 -0.005 0.000 2.332 254 V HA -0.382 3.849 4.120 0.184 0.000 0.248 254 V C 2.575 178.618 176.094 -0.085 0.000 1.055 254 V CA 2.025 64.340 62.300 0.025 0.000 1.038 254 V CB -0.891 31.052 31.823 0.201 0.000 0.651 254 V HN 0.693 8.883 8.190 -0.000 0.000 0.450 255 C N -0.938 118.345 119.300 -0.028 0.000 2.446 255 C HA -0.027 4.543 4.460 0.184 0.000 0.279 255 C C 2.680 177.620 174.990 -0.084 0.000 1.366 255 C CA 0.305 59.299 59.018 -0.040 0.000 1.763 255 C CB -0.862 26.873 27.740 -0.009 0.000 1.929 255 C HN 0.444 8.674 8.230 -0.000 0.000 0.509 256 V N 1.302 121.157 119.914 -0.098 0.000 2.453 256 V HA -0.172 4.059 4.120 0.184 0.000 0.247 256 V C 2.335 178.347 176.094 -0.136 0.000 1.048 256 V CA 1.661 63.919 62.300 -0.070 0.000 1.049 256 V CB -0.574 31.208 31.823 -0.069 0.000 0.672 256 V HN 0.551 8.741 8.190 -0.000 0.000 0.457 257 L N 0.314 121.351 121.223 -0.310 0.000 2.027 257 L HA -0.118 4.333 4.340 0.184 0.000 0.206 257 L C 2.816 179.393 176.870 -0.488 0.000 1.074 257 L CA 1.583 56.174 54.840 -0.414 0.000 0.745 257 L CB -0.990 40.618 42.059 -0.752 0.000 0.898 257 L HN 0.327 8.557 8.230 -0.000 0.000 0.433 258 A N -0.701 121.681 122.820 -0.731 0.000 1.892 258 A HA -0.317 4.113 4.320 0.184 0.000 0.218 258 A C 2.298 179.853 177.584 -0.049 0.000 1.188 258 A CA 2.014 53.884 52.037 -0.279 0.000 0.631 258 A CB -1.183 17.807 19.000 -0.018 0.000 0.822 258 A HN 0.554 8.704 8.150 -0.000 0.000 0.447 259 H N -2.072 116.904 119.070 -0.157 0.000 2.390 259 H HA -0.238 4.432 4.556 0.190 0.000 0.298 259 H C 2.063 177.277 175.328 -0.190 0.000 1.106 259 H CA 2.296 58.264 56.048 -0.133 0.000 1.297 259 H CB -0.047 29.639 29.762 -0.126 0.000 1.375 259 H HN 0.784 9.064 8.280 -0.000 0.000 0.509 260 H N -1.431 117.361 119.070 -0.464 0.000 2.431 260 H HA -0.005 4.659 4.556 0.181 0.000 0.295 260 H C 1.379 176.210 175.328 -0.828 0.000 1.038 260 H CA 1.103 56.706 56.048 -0.742 0.000 1.360 260 H CB 0.215 29.405 29.762 -0.952 0.000 1.433 260 H HN 0.182 8.462 8.280 -0.000 0.000 0.536 261 F N 0.051 120.032 119.950 0.051 0.000 2.754 261 F HA 0.227 4.862 4.527 0.180 0.000 0.297 261 F C 1.888 177.715 175.800 0.045 0.000 1.122 261 F CA 0.648 58.692 58.000 0.073 0.000 1.400 261 F CB -0.095 38.960 39.000 0.091 0.000 1.117 261 F HN 0.382 8.682 8.300 -0.000 0.000 0.587 262 G N 0.887 109.750 108.800 0.105 0.000 2.596 262 G HA2 -0.500 3.571 3.960 0.184 0.000 0.295 262 G HA3 -0.500 3.571 3.960 0.184 0.000 0.295 262 G C 1.163 176.169 174.900 0.177 0.000 1.240 262 G CA 0.689 45.846 45.100 0.095 0.000 0.985 262 G HN 0.287 8.577 8.290 -0.000 0.000 0.555 263 K N 0.437 120.911 120.400 0.124 0.000 2.228 263 K HA -0.131 4.300 4.320 0.184 0.000 0.205 263 K C 2.346 179.038 176.600 0.154 0.000 1.045 263 K CA 2.391 58.751 56.287 0.122 0.000 0.931 263 K CB -0.227 32.322 32.500 0.081 0.000 0.727 263 K HN 0.566 8.816 8.250 -0.000 0.000 0.458 264 E N -0.861 119.455 120.200 0.195 0.000 2.268 264 E HA -0.152 4.308 4.350 0.184 0.000 0.195 264 E C -0.414 176.335 176.600 0.249 0.000 0.995 264 E CA 0.199 56.714 56.400 0.193 0.000 0.836 264 E CB 0.046 29.870 29.700 0.207 0.000 0.763 264 E HN 0.225 8.585 8.360 -0.000 0.000 0.491 265 F N 2.553 122.581 119.950 0.130 0.000 2.567 265 F HA 0.095 4.735 4.527 0.188 0.000 0.352 265 F C 0.237 176.088 175.800 0.085 0.000 1.229 265 F CA -0.340 57.721 58.000 0.103 0.000 1.228 265 F CB -0.197 38.892 39.000 0.147 0.000 1.568 265 F HN -0.189 8.111 8.300 -0.000 0.000 0.634 266 T N 2.402 116.933 114.554 -0.039 0.000 2.816 266 T HA 0.298 4.758 4.350 0.184 0.000 0.282 266 T C -1.667 172.945 174.700 -0.146 0.000 0.993 266 T CA -1.625 60.447 62.100 -0.048 0.000 0.994 266 T CB 1.247 70.100 68.868 -0.025 0.000 1.025 266 T HN 0.178 8.418 8.240 -0.000 0.000 0.529 267 P HA -0.066 4.354 4.420 -0.000 0.000 0.215 267 P C -1.422 175.820 177.300 -0.096 0.000 1.163 267 P CA 1.556 64.616 63.100 -0.067 0.000 0.894 267 P CB -1.141 30.548 31.700 -0.018 0.000 0.791 268 P HA -0.065 4.355 4.420 -0.000 0.000 0.219 268 P C 1.456 178.688 177.300 -0.112 0.000 1.150 268 P CA 0.973 64.030 63.100 -0.071 0.000 0.814 268 P CB -0.448 31.224 31.700 -0.046 0.000 0.787 269 V N 0.243 120.049 119.914 -0.181 0.000 2.548 269 V HA -0.223 4.008 4.120 0.184 0.000 0.249 269 V C 2.760 178.643 176.094 -0.352 0.000 1.055 269 V CA 1.707 63.881 62.300 -0.210 0.000 1.065 269 V CB -1.243 30.453 31.823 -0.212 0.000 0.681 269 V HN 0.197 8.387 8.190 -0.000 0.000 0.462 270 Q N 0.488 119.915 119.800 -0.622 0.000 2.079 270 Q HA -0.196 4.254 4.340 0.184 0.000 0.200 270 Q C 2.244 178.200 176.000 -0.073 0.000 0.974 270 Q CA 1.979 57.470 55.803 -0.520 0.000 0.840 270 Q CB -0.245 28.240 28.738 -0.421 0.000 0.898 270 Q HN 0.593 8.863 8.270 -0.000 0.000 0.430 271 A N 0.719 123.499 122.820 -0.066 0.000 1.972 271 A HA -0.064 4.367 4.320 0.184 0.000 0.219 271 A C 2.229 179.817 177.584 0.008 0.000 1.169 271 A CA 1.575 53.608 52.037 -0.006 0.000 0.635 271 A CB -0.738 18.254 19.000 -0.013 0.000 0.810 271 A HN 0.563 8.713 8.150 -0.000 0.000 0.446 272 A N -1.561 121.251 122.820 -0.012 0.000 1.897 272 A HA -0.002 4.428 4.320 0.184 0.000 0.215 272 A C 2.061 179.630 177.584 -0.025 0.000 1.181 272 A CA 1.349 53.360 52.037 -0.045 0.000 0.620 272 A CB -0.752 18.184 19.000 -0.106 0.000 0.821 272 A HN 0.530 8.680 8.150 -0.000 0.000 0.443 273 Y N 0.391 120.711 120.300 0.034 0.000 2.224 273 Y HA -0.227 4.433 4.550 0.184 0.000 0.289 273 Y C 2.830 178.801 175.900 0.118 0.000 1.146 273 Y CA 1.755 59.935 58.100 0.132 0.000 1.182 273 Y CB -0.116 38.519 38.460 0.291 0.000 0.983 273 Y HN 0.298 8.578 8.280 -0.000 0.000 0.524 274 Q N 0.609 120.546 119.800 0.229 0.000 2.112 274 Q HA -0.229 4.222 4.340 0.184 0.000 0.206 274 Q C 2.089 178.146 176.000 0.095 0.000 0.987 274 Q CA 1.556 57.451 55.803 0.153 0.000 0.858 274 Q CB -0.364 28.442 28.738 0.114 0.000 0.905 274 Q HN 0.509 8.779 8.270 -0.000 0.000 0.420 275 K N -0.080 120.350 120.400 0.050 0.000 2.002 275 K HA -0.094 4.336 4.320 0.184 0.000 0.209 275 K C 2.251 178.838 176.600 -0.022 0.000 1.048 275 K CA 1.347 57.635 56.287 0.001 0.000 0.930 275 K CB -0.217 32.265 32.500 -0.029 0.000 0.714 275 K HN 0.025 8.275 8.250 -0.000 0.000 0.438 276 V N 1.711 121.605 119.914 -0.032 0.000 2.287 276 V HA -0.237 3.994 4.120 0.184 0.000 0.248 276 V C 2.448 178.555 176.094 0.022 0.000 1.053 276 V CA 2.083 64.347 62.300 -0.061 0.000 1.027 276 V CB -0.711 31.034 31.823 -0.129 0.000 0.646 276 V HN 0.273 8.463 8.190 -0.000 0.000 0.447 277 V N -1.058 118.944 119.914 0.148 0.000 2.759 277 V HA -0.032 4.198 4.120 0.184 0.000 0.256 277 V C 2.296 178.430 176.094 0.066 0.000 1.080 277 V CA 1.786 64.195 62.300 0.182 0.000 1.101 277 V CB -1.021 30.938 31.823 0.227 0.000 0.698 277 V HN 0.385 8.575 8.190 -0.000 0.000 0.477 278 A N 1.131 123.970 122.820 0.033 0.000 1.975 278 A HA 0.260 4.691 4.320 0.184 0.000 0.215 278 A C 2.327 179.886 177.584 -0.041 0.000 1.170 278 A CA 1.241 53.281 52.037 0.004 0.000 0.656 278 A CB -1.183 17.824 19.000 0.012 0.000 0.821 278 A HN 0.644 8.794 8.150 -0.000 0.000 0.449 279 G N -0.164 108.597 108.800 -0.065 0.000 2.418 279 G HA2 -0.138 3.932 3.960 0.184 0.000 0.217 279 G HA3 -0.138 3.932 3.960 0.184 0.000 0.217 279 G C 1.479 176.286 174.900 -0.155 0.000 1.158 279 G CA 1.392 46.428 45.100 -0.107 0.000 0.771 279 G HN 0.296 8.586 8.290 -0.000 0.000 0.545 280 V N 1.548 121.342 119.914 -0.200 0.000 2.307 280 V HA -0.085 4.146 4.120 0.184 0.000 0.245 280 V C 3.331 179.186 176.094 -0.399 0.000 1.045 280 V CA 1.851 63.907 62.300 -0.406 0.000 1.024 280 V CB -0.945 30.615 31.823 -0.439 0.000 0.651 280 V HN 0.474 8.664 8.190 -0.000 0.000 0.449 281 A N 0.851 123.549 122.820 -0.204 0.000 1.892 281 A HA -0.291 4.139 4.320 0.184 0.000 0.218 281 A C 2.041 179.576 177.584 -0.082 0.000 1.188 281 A CA 2.535 54.509 52.037 -0.105 0.000 0.631 281 A CB -0.732 18.279 19.000 0.019 0.000 0.822 281 A HN 0.615 8.765 8.150 -0.000 0.000 0.447 282 N N 0.113 118.768 118.700 -0.076 0.000 2.171 282 N HA 0.020 4.871 4.740 0.184 0.000 0.184 282 N C 1.855 177.345 175.510 -0.033 0.000 1.021 282 N CA 1.532 54.565 53.050 -0.029 0.000 0.854 282 N CB -0.693 37.783 38.487 -0.019 0.000 0.994 282 N HN 0.456 8.836 8.380 -0.000 0.000 0.426 283 A N 1.059 123.813 122.820 -0.110 0.000 1.908 283 A HA -0.063 4.368 4.320 0.184 0.000 0.218 283 A C 2.282 179.824 177.584 -0.071 0.000 1.181 283 A CA 1.008 52.987 52.037 -0.096 0.000 0.627 283 A CB -0.826 18.149 19.000 -0.041 0.000 0.818 283 A HN 0.230 8.380 8.150 -0.000 0.000 0.445 284 L N -1.181 119.889 121.223 -0.254 0.000 2.141 284 L HA -0.134 4.317 4.340 0.184 0.000 0.209 284 L C 2.765 179.671 176.870 0.059 0.000 1.094 284 L CA 0.993 55.623 54.840 -0.349 0.000 0.763 284 L CB -0.217 41.148 42.059 -1.158 0.000 0.908 284 L HN 0.443 8.673 8.230 -0.000 0.000 0.437 285 A N -2.433 120.451 122.820 0.106 0.000 2.238 285 A HA -0.091 4.339 4.320 0.184 0.000 0.210 285 A C 1.936 179.701 177.584 0.302 0.000 1.179 285 A CA 0.126 52.262 52.037 0.164 0.000 0.827 285 A CB -0.669 18.348 19.000 0.028 0.000 0.856 285 A HN 0.399 8.549 8.150 -0.000 0.000 0.488 286 H N 0.657 119.831 119.070 0.174 0.000 2.289 286 H HA -0.098 4.568 4.556 0.183 0.000 0.296 286 H C 0.831 176.274 175.328 0.191 0.000 1.091 286 H CA 1.398 57.536 56.048 0.151 0.000 1.274 286 H CB 0.288 30.114 29.762 0.106 0.000 1.364 286 H HN 0.227 8.507 8.280 -0.000 0.000 0.490 287 K N 0.622 121.261 120.400 0.399 0.000 2.476 287 K HA 0.001 4.432 4.320 0.184 0.000 0.196 287 K C -0.472 176.331 176.600 0.339 0.000 1.025 287 K CA 0.018 56.476 56.287 0.286 0.000 1.138 287 K CB -0.399 32.238 32.500 0.228 0.000 0.860 287 K HN 0.253 8.503 8.250 -0.000 0.000 0.515 288 Y N 1.454 121.869 120.300 0.193 0.000 2.326 288 Y HA 0.093 4.754 4.550 0.186 0.000 0.333 288 Y C 1.108 177.106 175.900 0.163 0.000 1.240 288 Y CA -0.076 58.112 58.100 0.147 0.000 1.365 288 Y CB 0.648 39.168 38.460 0.100 0.000 1.289 288 Y HN 0.300 8.580 8.280 -0.000 0.000 0.548 289 H N 0.000 119.162 119.070 0.153 0.000 2.539 289 H HA 0.000 4.667 4.556 0.186 0.000 0.296 289 H CA 0.000 56.104 56.048 0.093 0.000 1.023 289 H CB 0.000 29.789 29.762 0.045 0.000 1.292 289 H HN 0.000 8.280 8.280 -0.000 0.000 0.496